| Drug Name |
PMID27376512-Compound-Table1Example30
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 3 |
Molecular Weight (mw) |
603.6 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.1 |
| Rotatable Bond Count (rotbonds) |
14 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
11 |
| Chemical Identifiers |
- Formula
- C32H29NO11
- IUPAC Name
[2-acetyloxy-4-[1-[2-(3,4-diacetyloxyphenyl)-2-oxoethyl]-4,6-dimethoxyindol-3-yl]phenyl] acetate - Canonical SMILES
-
CC(=O)OC1=C(C=C(C=C1)C2=CN(C3=C2C(=CC(=C3)OC)OC)CC(=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C
- InChI
-
InChI=1S/C32H29NO11/c1-17(34)41-27-9-7-21(11-29(27)43-19(3)36)24-15-33(25-13-23(39-5)14-31(40-6)32(24)25)16-26(38)22-8-10-28(42-18(2)35)30(12-22)44-20(4)37/h7-15H,16H2,1-6H3
- InChIKey
-
NMWWCTXMWYUUNT-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 75201638
- TTD ID
- D0YK6K
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